화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.110, No.43, 21480-21486, 2006
Metallopyrrole-capped carbon nanocones
We design nickel-doped and nitrogen-doped carbon nanocones with various amounts of buckling that feature square-planar, (approximate) tetrahedral, and octahedral coordination. The optimized geometries and electronic structures of these novel metallocarbon complexes are calculated by using the B3LYP (Gaussian03) and GGA-BLYP (ADF) exchange-correlation functionals. We analyze buckling and stability of the nanocones, and discuss their potential for additional functionalization at the metallic site.